Multiple scattering approach to photoemmsion from adsorbed molecules on metal surfaces

Abstract

In this work, we discuss the effect of Pd atoms on photoemission from the 4σ orbital of CO molecules on Pd(111), especially caused by the variation in initial state wave functions and scattering of photoelectrons.

The initial state wave functions are analysed by the quantum chemistry software "Gaussian" with using the effective core potential method.
We newly developed a program to compute photoemssion spectra with SCF calculation
results obtained by above Gaussian calculations.